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Compound Detail

CHEMBL25771

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CC(CS)C(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25771
Phase Preclinical
Structure Type MOL
InChI Key PQBMLKMRCJUPJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.25
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO4S
MW 359.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 7.18 7.18 66.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 66.0 nM 7.18 In vitro inhibition of Angiotensin I converting enzyme 6310112

Literature References

PubMed DOI Target Context # Activities
6310112 10.1021/jm00363a011 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine